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liuyanzhu_79

铜虫 (初入文坛)

应助: 0 (幼儿园)
金币: 72.1
散金: 2
帖子: 50
在线: 1.1小时
虫号: 450198
注册: 2007-11-03

[求助] 稀土配合物计算

我在计算中是这样输入的
opt b3lyp gen  pop=reg
0 1
C                2.32160000 1.64950000 0.58570000
C                1.91830000 0.59420000 1.30330000
C                1.53270000 2.02230000 -0.61600000
N                0.74240000 -0.00740000 1.02830000
N                0.36680000 1.12350000 -1.17230000
C                -0.07070000 0.25320000 -0.27360000
C                -1.52710000 0.25660000 -0.17320000
N                -2.03080000 0.20050000 1.26940000
N                -2.18690000 0.95280000 -1.08070000
C                -3.42910000 1.73550000 -0.61850000
C                -3.17810000 0.81150000 1.62520000
C                -3.90100000 1.57350000 0.77080000
Dy             -0.56530000 -0.73820000 2.83770000
O                -1.95660000 0.83170000 3.83710000
C                -1.66830000 0.30550000 6.39510000
H                -1.65220000 0.75610000 7.37650000
C                -2.16000000 1.07580000 5.32180000
C                -1.20050000 -1.00480000 6.26800000
C                -2.95820000 2.24480000 5.67970000
O                -0.89900000 -1.70820000 4.96040000
C                -0.97500000 -1.79080000 7.54940000
F                -2.14660000 -1.88900000 8.23300000
F                -0.52280000 -3.03640000 7.24350000
F                -0.05400000 -1.15020000 8.31800000
C                -3.19570000 2.54460000 7.02640000
C                -3.96100000 3.66560000 7.36950000
C                -4.48880000 4.48670000 6.36590000
C                -3.48600000 3.06590000 4.67610000
C                -4.25130000 4.18680000 5.01920000
C                -4.19850000 3.96540000 8.71630000
C                -4.96380000 5.08640000 9.05940000
C                -5.49160000 5.90750000 8.05580000
C                -5.25410000 5.60760000 6.70910000
O                0.16780000 -2.58760000 1.63000000
O                -2.48080000 -2.01310000 2.83770000
C                -0.32980000 -3.99560000 1.78610000
C                -2.48080000 -3.51280000 2.83770000
C                -1.49820000 -4.35280000 2.46470000
C                0.46190000 -5.06610000 1.18720000
C                1.64100000 -4.76220000 0.49640000
C                2.40030000 -5.78880000 -0.07780000
C                0.04200000 -6.39660000 1.30390000
C                1.98040000 -7.11920000 0.03880000
C                0.80120000 -7.42310000 0.72960000
C                3.57940000 -5.48490000 -0.76860000
C                4.33860000 -6.51140000 -1.34290000
C                3.91870000 -7.84190000 -1.22620000
C                2.73960000 -8.14580000 -0.53540000
C                -3.76150000 -4.17170000 3.32380000
F                -4.79730000 -3.79040000 2.52920000
F                -3.62380000 -5.52370000 3.27150000
O                0.53280000 1.20940000 3.41590000
O                1.24360000 -1.79470000 3.89310000
C                1.53100000 1.29510000 4.52640000
C                2.16630000 -1.12160000 4.87040000
C                2.19350000 0.24800000 5.18020000
C                3.16660000 -2.00890000 5.59330000
F                3.97490000 -2.61570000 4.68320000
F                3.91990000 -1.25100000 6.43450000
F                2.50000000 -2.95400000 6.30880000
C                1.85650000 2.64150000 4.98780000
C                2.78080000 2.82210000 6.02370000
C                3.09290000 4.11320000 6.46610000
C                2.48080000 5.22360000 5.87270000
C                1.24430000 3.75200000 4.39440000
C                1.55650000 5.04300000 4.83680000
C                4.01720000 4.29380000 7.50200000
C                4.32940000 5.58490000 7.94450000
C                3.71720000 6.69530000 7.35100000
C                2.79290000 6.51470000 6.31520000
H                2.80070000 0.52900000 6.02800000
Dy             -1.02310000 1.30600000 -3.10830000
O                -2.05520000 1.09200000 -5.23970000
C                -0.61780000 -1.54430000 -5.12180000
C                -1.94370000 0.04010000 -6.32200000
C                -1.24660000 -1.09810000 -6.22580000
C                -0.03510000 -2.87850000 -5.23060000
C                -0.15290000 -3.59860000 -6.42550000
C                0.40570000 -4.87800000 -6.52980000
C                0.64150000 -3.43790000 -4.14010000
C                1.08240000 -5.43730000 -5.43930000
C                1.20030000 -4.71730000 -4.24440000
C                0.28780000 -5.59800000 -7.72460000
C                0.84660000 -6.87740000 -7.82900000
C                1.52330000 -7.43680000 -6.73840000
C                1.64120000 -6.71670000 -5.54360000
C                -2.68380000 0.29740000 -7.62450000
F                -2.22320000 1.44610000 -8.18830000
F                -2.47540000 -0.74130000 -8.47720000
F                -4.01500000 0.41770000 -7.37340000
C                -4.37630000 2.03940000 -3.25010000
C                -5.74350000 1.60960000 -3.52860000
C                -5.99930000 0.28280000 -3.89480000
C                -7.31040000 -0.12930000 -4.16180000
C                -6.79870000 2.52430000 -3.42950000
C                -8.36560000 0.78530000 -4.06260000
C                -8.10980000 2.11220000 -3.69650000
C                -7.56620000 -1.45610000 -4.52790000
C                -8.87730000 -1.86820000 -4.79490000
C                -9.93250000 -0.95350000 -4.69580000
C                -9.67670000 0.37320000 -4.32970000
O                -0.42800000 -0.86060000 -3.78280000
O                -1.69770000 3.48410000 -2.68440000
C                -3.10650000 4.00380000 -2.64200000
O                -3.32110000 0.96880000 -3.38850000
C                -4.23740000 3.33270000 -2.90700000
O                1.25900000 1.39380000 -2.78280000
O                -0.35250000 2.67540000 -4.89600000
C                2.09260000 3.17250000 -4.42870000
C                2.26680000 2.31010000 -3.42270000
C                3.61680000 2.24860000 -2.87010000
C                4.62670000 3.06240000 -3.39730000
C                5.92120000 3.00340000 -2.86740000
C                6.20580000 2.13060000 -1.81040000
C                3.90140000 1.37580000 -1.81310000
C                6.93110000 3.81720000 -3.39450000
C                8.22560000 3.75820000 -2.86460000
C                8.51020000 2.88540000 -1.80760000
C                7.50030000 2.07160000 -1.28050000
C                0.96590000 3.35580000 -5.12600000
C                1.02670000 4.35600000 -6.26890000
F                1.36370000 5.58050000 -5.78240000
F                -0.18920000 4.42760000 -6.87380000
F                1.95990000 3.95490000 -7.17320000
H                -1.18280000 -1.71290000 -7.11140000
H                -5.15200000 3.90280000 -2.83590000
H                2.94240000 3.77910000 -4.70500000
F                -4.00910000 -3.79040000 4.60550000
H                -1.62350000 -5.39660000 2.71190000
C                -3.27000000 5.46390000 -2.25250000
F                -2.75900000 5.66090000 -1.00760000
F                -4.59050000 5.78920000 -2.25720000
F                -2.60680000 6.24800000 -3.14410000
C                5.19590000 1.31680000 -1.28320000
H                3.19630000 2.21430000 0.87270000
H                2.53730000 0.22230000 2.10640000
H                1.76780000 2.94430000 -1.12700000
H                -3.94760000 2.39320000 -1.30030000
H                -3.53670000 0.68800000 2.63650000
H                -4.80930000 2.05570000 1.10080000
H                -2.78850000 1.91120000 7.80060000
H                -3.30270000 2.83460000 3.63720000
H                -4.65850000 4.82030000 4.24500000
H                -3.79130000 3.33200000 9.49050000
H                -5.14710000 5.31770000 10.09830000
H                -6.08200000 6.77220000 8.32050000
H                -5.66130000 6.24110000 5.93490000
H                1.96490000 -3.73590000 0.40640000
H                -0.86750000 -6.63100000 1.83680000
H                0.47730000 -8.44950000 0.81960000
H                3.90330000 -4.45860000 -0.85860000
H                5.24830000 -6.27700000 -1.87580000
H                4.50440000 -8.63380000 -1.66920000
H                2.41570000 -9.17210000 -0.44540000
H                3.25310000 1.96550000 6.48150000
H                0.53130000 3.61260000 3.59530000
H                1.08420000 5.89970000 4.37900000
H                4.48950000 3.43720000 7.95980000
H                5.04240000 5.72420000 8.74360000
H                3.95800000 7.69120000 7.69240000
H                2.32060000 7.37130000 5.85740000
H                -0.67490000 -3.16700000 -7.26670000
H                0.73240000 -2.88240000 -3.21840000
H                1.72230000 -5.14880000 -3.40320000
H                -0.23400000 -5.16650000 -8.56590000
H                0.75570000 -7.43290000 -8.75070000
H                1.95440000 -8.42380000 -6.81890000
H                2.16320000 -7.14830000 -4.70230000
H                -5.18530000 -0.42270000 -3.97120000
H                -6.60140000 3.54790000 -3.14700000
H                -8.92380000 2.81780000 -3.62000000
H                -6.75220000 -2.16170000 -4.60440000
H                -9.07460000 -2.89180000 -5.07740000
H             -10.94390000 -1.27150000 -4.90180000
H             -10.49070000 1.07880000 -4.25320000
H                4.40720000 3.73570000 -4.21270000
H                3.12240000 0.74800000 -1.40650000
H                6.71150000 4.49050000 -4.20990000
H                9.00470000 4.38600000 -3.27120000
H                9.50890000 2.83990000 -1.39880000
H                7.71990000 1.39840000 -0.46510000
H                5.41550000 0.64350000 -0.46780000

Dy 0
ANO-RCC
****
C  N O H F 0
6-311++g
****
Dy 0
ANO-RCC

计算显示出错： Last state="Top"
TCursr=  879 LCursr= 0
Error reading general basis specification.
Error termination via Lnk1e in C:\G03W\l301.exe at Fri Oct 21 11:05:20 2011.
Job cpu time:  0 days  0 hours  0 minutes  4.0 seconds.
File lengths (MBytes):  RWF=    37 Int=    0 D2E=    0 Chk=    1 Scr=    1
我不知道怎么改，请高手指教

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